1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea

C23H27F2N5O — CID 42684906

IUPAC1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea
SMILESCC(C)(C)c1nn(-c2cc(F)ccc2F)c(N)c1NC(=O)NCCCc1ccccc1
InChIInChI=1S/C23H27F2N5O/c1-23(2,3)20-19(21(26)30(29-20)18-14-16(24)11-12-17(18)25)28-22(31)27-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11-12,14H,7,10,13,26H2,1-3H3,(H2,27,28,31)
InChIKeyIYUBSPHHIPNTLD-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.78
Rot. Bonds6

About 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea

1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea (PubChem CID 42684906) has the molecular formula C23H27F2N5O and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea
PubChem CID42684906
Molecular FormulaC23H27F2N5O
Molecular Weight427.50 g/mol
Exact Mass427.22
IUPAC Name1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea
SMILESCC(C)(C)c1nn(-c2cc(F)ccc2F)c(N)c1NC(=O)NCCCc1ccccc1
InChIInChI=1S/C23H27F2N5O/c1-23(2,3)20-19(21(26)30(29-20)18-14-16(24)11-12-17(18)25)28-22(31)27-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11-12,14H,7,10,13,26H2,1-3H3,(H2,27,28,31)
InChIKeyIYUBSPHHIPNTLD-UHFFFAOYSA-N
XLogP4.78
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea
CID 42873167
1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
CID 42684878
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-phenylpropyl)urea
CID 113213370
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
3,5-difluoro-4-(3-phenylpropylamino)benzoic acid
CID 63187020
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(2,5-difluorophenyl)pyrazol-4-yl]carbamate
CID 42684864
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-phenylbutyl)urea
CID 108812470
1-(2,4-difluorophenyl)-3-[3-(2-phenylethoxy)propyl]urea
CID 47050815
2,5-difluoro-N-(3-phenylpropyl)benzenesulfonamide
CID 19680937

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea (CID 42684906) is 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea is CC(C)(C)c1nn(-c2cc(F)ccc2F)c(N)c1NC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea?
The InChIKey is IYUBSPHHIPNTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O/c1-23(2,3)20-19(21(26)30(29-20)18-14-16(24)11-12-17(18)25)28-22(31)27-13-7-10-15-8-5-4-6-9-15/h4-6,8-9,11-12,14H,7,10,13,26H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea?
1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea has a molecular weight of 427.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 42684906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).